6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one

C30H24BrCl2N3O2 — CID 126316681

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one (PubChem CID 126316681) has the molecular formula C30H24BrCl2N3O2 and a molecular weight of 609.35 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126316681
• Molecular Formula: C30H24BrCl2N3O2
• Molecular Weight: 609.35 g/mol
• Exact Mass: 607.04
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc2ccccc12
• InChI: InChI=1S/C30H24BrCl2N3O2/c1-3-18(2)29-35-27-12-10-21(31)15-23(27)30(37)36(29)34-16-24-22-7-5-4-6-20(22)9-13-28(24)38-17-19-8-11-25(32)26(33)14-19/h4-16,18H,3,17H2,1-2H3/t18-/m0/s1
• InChIKey: VNHLNHQEAPMAHY-SFHVURJKSA-N
• XLogP: 8.59
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.35
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one (CID 126316681) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc2ccccc12.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one?

The InChIKey is VNHLNHQEAPMAHY-SFHVURJKSA-N. The full InChI is InChI=1S/C30H24BrCl2N3O2/c1-3-18(2)29-35-27-12-10-21(31)15-23(27)30(37)36(29)34-16-24-22-7-5-4-6-20(22)9-13-28(24)38-17-19-8-11-25(32)26(33)14-19/h4-16,18H,3,17H2,1-2H3/t18-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one has a molecular weight of 609.35 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126316681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).